#METABOLOMICS WORKBENCH NuriaCG_20231027_025506 DATATRACK_ID:4422 STUDY_ID:ST002948 ANALYSIS_ID:AN004834 PROJECT_ID:PR001833 VERSION 1 CREATED_ON October 30, 2023, 1:09 pm #PROJECT PR:PROJECT_TITLE Targeted metabolomics in severe asthmatic patients treated with biologics. PR:PROJECT_TYPE Targeted MS analysis PR:PROJECT_SUMMARY Severe asthmatic patients prescribed either Mepolizumab or Omalizumab were PR:PROJECT_SUMMARY followed during treatment, and serum samples were collected before treatment PR:PROJECT_SUMMARY (T0), and both at 6 (T1) and 18 months (T2) after starting biological treatment. PR:PROJECT_SUMMARY Treatment monitoring was performed by the analysis of a set of inflammatory PR:PROJECT_SUMMARY metabolites using targeted metabolomics. PR:INSTITUTE CEMBIO PR:LAST_NAME Contreras PR:FIRST_NAME Nuria PR:ADDRESS Urb. Montepríncipe s/n, Ctra. Boadilla del Monte km 5.3, Madrid 28668, Spain PR:EMAIL nuria.contrerasgomez1@ceu.es PR:PHONE +3491372470014750 #STUDY ST:STUDY_TITLE Multi-omics Approach Reveals a Specific Profile in Severe Asthmatic Patients ST:STUDY_TITLE Treated with Mepolizumab or Omalizumab ST:STUDY_SUMMARY The prevalence and severity of asthma continue to increase, and patients with ST:STUDY_SUMMARY uncontrolled severe asthma may require additional biological treatment. Given ST:STUDY_SUMMARY the pathophysiological heterogeneity underlying severe asthma, there is a lack ST:STUDY_SUMMARY of reliable biomarkers to monitor treatment response. In this context, this ST:STUDY_SUMMARY study aimed to identify potential biomarkers for monitoring the response to ST:STUDY_SUMMARY either Mepolizumab or Omalizumab in severe asthmatic patients using metabolomics ST:STUDY_SUMMARY and proteomics. Severe asthmatic patients who were prescribed either Mepolizumab ST:STUDY_SUMMARY (n=36) or Omalizumab (n=20) were followed during treatment, and serum samples ST:STUDY_SUMMARY were collected before treatment (T0), and both at 6 (T1) and 18 months (T2) ST:STUDY_SUMMARY after starting biological treatment. Treatment monitoring was performed by the ST:STUDY_SUMMARY analysis of a set of inflammatory metabolites and proteins using targeted ST:STUDY_SUMMARY metabolomic and proteomic approaches, along with the study of clinical variables ST:STUDY_SUMMARY such as the number of blood eosinophils, hospitalizations, and severe ST:STUDY_SUMMARY exacerbations. Mepolizumab and Omalizumab induced changes in the metabolomic and ST:STUDY_SUMMARY proteomic profiles of severe asthmatic patients. For both treatments, the ST:STUDY_SUMMARY greatest differences in metabolites were seen at T1 and maintained up to T2, ST:STUDY_SUMMARY whereas protein changes were seen throughout the treatment. Notable changes ST:STUDY_SUMMARY associated with anti-inflammatory effects included a decrease in several fatty ST:STUDY_SUMMARY acids, sphingosine-1-phosphate (S1P), L-arginine, and IL-10RA. Interestingly, ST:STUDY_SUMMARY S1P was the main feature that correlated significantly with eosinophilia in both ST:STUDY_SUMMARY treatments. These results unveil underlying molecular mechanisms that occur ST:STUDY_SUMMARY during Mepolizumab and Omalizumab treatments and provide potential biomarkers ST:STUDY_SUMMARY for monitoring treatment response in severe asthmatic patients. ST:INSTITUTE CEMBIO ST:LAST_NAME Contreras ST:FIRST_NAME Nuria ST:ADDRESS Urb. Montepríncipe s/n, Ctra. Boadilla del Monte km 5.3, Madrid 28668, Spain ST:EMAIL nuria.contrerasgomez1@ceu.es ST:PHONE +3491372470014750 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 54 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE ≥ 18 years SU:GENDER Male and female SU:HUMAN_MEDICATIONS Mepolizumab or Omalizumab #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS O1 O-T0-01 Time:T0 | Treatment:Omalizumab Gender=F; RAW_FILE_NAME=O-T0-01.mzML SUBJECT_SAMPLE_FACTORS O1 O-T1-01 Time:T1 | Treatment:Omalizumab Gender=F; RAW_FILE_NAME=O-T1-01.mzML SUBJECT_SAMPLE_FACTORS O1 O-T2-01 Time:T2 | Treatment:Omalizumab Gender=F; RAW_FILE_NAME=O-T2-01.mzML SUBJECT_SAMPLE_FACTORS O2 O-T0-02 Time:T0 | Treatment:Omalizumab Gender=F; RAW_FILE_NAME=O-T0-02.mzML SUBJECT_SAMPLE_FACTORS O2 O-T1-02 Time:T1 | Treatment:Omalizumab Gender=F; RAW_FILE_NAME=O-T1-02.mzML SUBJECT_SAMPLE_FACTORS O2 O-T2-02 Time:T2 | Treatment:Omalizumab Gender=F; 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RAW_FILE_NAME=Me-T1-39.mzML SUBJECT_SAMPLE_FACTORS Me31 Me-T2-39 Time:T2 | Treatment:Mepolizumab Gender=M; RAW_FILE_NAME=Me-T2-39.mzML SUBJECT_SAMPLE_FACTORS Me32 Me-T0-40 Time:T0 | Treatment:Mepolizumab Gender=F; RAW_FILE_NAME=Me-T0-40.mzML SUBJECT_SAMPLE_FACTORS Me32 Me-T1-40 Time:T1 | Treatment:Mepolizumab Gender=F; RAW_FILE_NAME=Me-T1-40.mzML SUBJECT_SAMPLE_FACTORS Me32 Me-T2-40 Time:T2 | Treatment:Mepolizumab Gender=F; RAW_FILE_NAME=Me-T2-40.mzML SUBJECT_SAMPLE_FACTORS Me33 Me-T0-41 Time:T0 | Treatment:Mepolizumab Gender=F; RAW_FILE_NAME=Me-T0-41.mzML SUBJECT_SAMPLE_FACTORS Me33 Me-T1-41 Time:T1 | Treatment:Mepolizumab Gender=F; RAW_FILE_NAME=Me-T1-41.mzML SUBJECT_SAMPLE_FACTORS Me33 Me-T2-41 Time:T2 | Treatment:Mepolizumab Gender=F; RAW_FILE_NAME=Me-T2-41.mzML SUBJECT_SAMPLE_FACTORS Me34 Me-T0-42 Time:T0 | Treatment:Mepolizumab Gender=M; RAW_FILE_NAME=Me-T0-42.mzML SUBJECT_SAMPLE_FACTORS Me34 Me-T1-42 Time:T1 | Treatment:Mepolizumab Gender=M; RAW_FILE_NAME=Me-T1-42.mzML SUBJECT_SAMPLE_FACTORS Me34 Me-T2-42 Time:T2 | Treatment:Mepolizumab Gender=M; RAW_FILE_NAME=Me-T2-42.mzML SUBJECT_SAMPLE_FACTORS Me35 Me-T0-43 Time:T0 | Treatment:Mepolizumab Gender=M; RAW_FILE_NAME=Me-T0-43.mzML SUBJECT_SAMPLE_FACTORS Me35 Me-T1-43 Time:T1 | Treatment:Mepolizumab Gender=M; RAW_FILE_NAME=Me-T1-43.mzML SUBJECT_SAMPLE_FACTORS Me35 Me-T2-43 Time:T2 | Treatment:Mepolizumab Gender=M; RAW_FILE_NAME=Me-T2-43.mzML SUBJECT_SAMPLE_FACTORS Me36 Me-T0-45 Time:T0 | Treatment:Mepolizumab Gender=F; RAW_FILE_NAME=Me-T0-45.mzML SUBJECT_SAMPLE_FACTORS Me36 Me-T1-45 Time:T1 | Treatment:Mepolizumab Gender=F; RAW_FILE_NAME=Me-T1-45.mzML SUBJECT_SAMPLE_FACTORS Me36 Me-T2-45 Time:T2 | Treatment:Mepolizumab Gender=F; RAW_FILE_NAME=Me-T2-45.mzML #COLLECTION CO:COLLECTION_SUMMARY Whole blood from the three hospital-scheduled visits was incubated with a CO:COLLECTION_SUMMARY clotting agent in Vacutainer SST II tubes. Samples were placed at room CO:COLLECTION_SUMMARY temperature for 30 min and then centrifuged at 2000 x g for 10 min for serum CO:COLLECTION_SUMMARY recovery. Serum samples were stored at -80ºC until further metabolomic CO:COLLECTION_SUMMARY analyses. CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Patients were prescribed add-on biological treatments following the GINA TR:TREATMENT_SUMMARY guidelines. Mepolizumab was used in patients with >300 eosinophils/µL (without TR:TREATMENT_SUMMARY corticosteroids treatment) or >100 eosinophils/µL (with corticosteroids). TR:TREATMENT_SUMMARY Meanwhile, Omalizumab was chosen in uncontrolled severe allergic asthmatics with TR:TREATMENT_SUMMARY serum IgE levels between 30 and 1500 IU/mL and body weight within the dosing TR:TREATMENT_SUMMARY range. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For sample preparation, 50 µL of serum was mixed with 150 µL of cold (−20 SP:SAMPLEPREP_SUMMARY °C) methanol: ethanol mix (MeOH:EtOH) (1:1). Then, serum samples were SP:SAMPLEPREP_SUMMARY vortex-mixed for 1 min, placed on ice for 15 min and centrifuged at 16000× g SP:SAMPLEPREP_SUMMARY for 20 min at 4 °C. Subsequently, 70 µL of the supernatant was transferred SP:SAMPLEPREP_SUMMARY into an LC vial and mixed with 50 µL of ISTD mix, (with a final concentration SP:SAMPLEPREP_SUMMARY of 0.2 µg/mL for HILIC and 0.3 µg/mL for re-versed-phase method) and 440 µL SP:SAMPLEPREP_SUMMARY of the initial conditions of the mobile phases for the HILIC method. For blank SP:SAMPLEPREP_SUMMARY preparation, 50 µL of water was used and the same steps as described above were SP:SAMPLEPREP_SUMMARY followed. SP:EXTRACT_STORAGE -20℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Used to detect small polar metabolites (adenosine, betaine, L-carnitine d3, CH:CHROMATOGRAPHY_SUMMARY cortisol, creatine, creatinine, hexanoylcarnitine, hippuric acid hypoxanthine, CH:CHROMATOGRAPHY_SUMMARY L-isoleucine d7, L-arginine, L-carnitine, L-leucine/isoleucine, L-phenylalanine, CH:CHROMATOGRAPHY_SUMMARY L-phenylalanine d5, L-proline, propionylcarnitine, urea, and valine d8). To CH:CHROMATOGRAPHY_SUMMARY achieve metabolite separation, a gradient elution on a Kinetex HILIC (150 mm × CH:CHROMATOGRAPHY_SUMMARY 2.1 mm × 100 Å) column maintained at 25 °C was used. The mobile phases CH:CHROMATOGRAPHY_SUMMARY consisted of (A) water, and (B) ACN, both with 7.5 mM ammonium acetate and 0.1% CH:CHROMATOGRAPHY_SUMMARY acetic acid, obtaining a final pH of 4.0 in the aqueous phase. The flow rate was CH:CHROMATOGRAPHY_SUMMARY 0.5 mL/min. The gradient started with 5% of A for 2 min, then increased up to CH:CHROMATOGRAPHY_SUMMARY 50% until 12 min, and back to initial conditions until 22 min. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1260 Infinity II CH:COLUMN_NAME Phenomenex Kinetex HILIC (150 x 2.1mm, 2.6um, 100Å) CH:SOLVENT_A 100% water; 0.1% acetic acid; 7.5mm ammonium acetate CH:SOLVENT_B 100% acetonitrile; 0.1% acetic acid; 7.5mm ammonium acetate CH:FLOW_GRADIENT The gradient started with 5% of A for 2 min, then increased up to 50% until 12 CH:FLOW_GRADIENT min, and back to initial conditions until 22 min. CH:FLOW_RATE 0.5mL/min CH:COLUMN_TEMPERATURE 25ºC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6470 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The MS conditions were as follows: 5500 V of capillary voltage in positive ESI MS:MS_COMMENTS mode, a nebulizer gas flow rate of 11.0 L/min, a source temperature of 250 °C; MS:MS_COMMENTS and a source pressure of 60 psi. Chromatogram visualization and peak areas were MS:MS_COMMENTS obtained using MassHunter Workstation B.05.00 and MassHunter QQQ Quantitative MS:MS_COMMENTS Analysis B.08.00, respectively. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Areas MS_METABOLITE_DATA_START Samples O-T0-01 O-T1-01 O-T2-01 O-T0-02 O-T1-02 O-T2-02 O-T0-03 O-T1-03 O-T2-03 O-T0-04 O-T1-04 O-T2-04 O-T0-05 O-T1-05 O-T2-05 O-T0-06 O-T1-06 O-T2-06 O-T0-08 O-T1-08 O-T2-08 O-T0-09 O-T1-09 O-T2-09 O-T0-10 O-T1-10 O-T2-10 O-T0-12 O-T1-12 O-T2-12 O-T0-13 O-T1-13 O-T2-13 O-T0-14 O-T1-14 O-T2-14 O-T0-16 O-T1-16 O-T2-16 O-T0-17 O-T1-17 O-T2-17 O-T0-18 O-T1-18 O-T2-18 O-T0-20 O-T1-20 O-T2-20 O-T0-22 O-T1-22 O-T2-22 O-T0-23 O-T1-23 O-T2-23 Me-T0-01 Me-T1-01 Me-T2-01 Me-T0-03 Me-T1-03 Me-T2-03 Me-T0-04 Me-T1-04 Me-T2-04 Me-T0-05 Me-T1-05 Me-T2-05 Me-T0-06 Me-T1-06 Me-T2-06 Me-T0-07 Me-T1-07 Me-T2-07 Me-T0-08 Me-T1-08 Me-T2-08 Me-T0-10 Me-T1-10 Me-T2-10 Me-T0-11 Me-T1-11 Me-T2-11 Me-T0-12 Me-T1-12 Me-T2-12 Me-T0-16 Me-T1-16 Me-T2-16 Me-T0-17 Me-T1-17 Me-T2-17 Me-T0-18 Me-T1-18 Me-T2-18 Me-T0-19 Me-T1-19 Me-T2-19 Me-T0-20 Me-T1-20 Me-T2-20 Me-T0-21 Me-T1-21 Me-T2-21 Me-T0-22 Me-T1-22 Me-T2-22 Me-T0-23 Me-T1-23 Me-T2-23 Me-T0-25 Me-T1-25 Me-T2-25 Me-T0-26 Me-T1-26 Me-T2-26 Me-T0-27 Me-T1-27 Me-T2-27 Me-T0-29 Me-T1-29 Me-T2-29 Me-T0-30 Me-T1-30 Me-T2-30 Me-T0-31 Me-T1-31 Me-T2-31 Me-T0-32 Me-T1-32 Me-T2-32 Me-T0-33 Me-T1-33 Me-T2-33 Me-T0-34 Me-T1-34 Me-T2-34 Me-T0-35 Me-T1-35 Me-T2-35 Me-T0-37 Me-T1-37 Me-T2-37 Me-T0-38 Me-T1-38 Me-T2-38 Me-T0-39 Me-T1-39 Me-T2-39 Me-T0-40 Me-T1-40 Me-T2-40 Me-T0-41 Me-T1-41 Me-T2-41 Me-T0-42 Me-T1-42 Me-T2-42 Me-T0-43 Me-T1-43 Me-T2-43 Me-T0-45 Me-T1-45 Me-T2-45 Factors Time:T0 | Treatment:Omalizumab Time:T1 | Treatment:Omalizumab Time:T2 | Treatment:Omalizumab Time:T0 | Treatment:Omalizumab Time:T1 | Treatment:Omalizumab Time:T2 | Treatment:Omalizumab Time:T0 | Treatment:Omalizumab Time:T1 | Treatment:Omalizumab Time:T2 | Treatment:Omalizumab Time:T0 | Treatment:Omalizumab Time:T1 | Treatment:Omalizumab Time:T2 | Treatment:Omalizumab Time:T0 | Treatment:Omalizumab Time:T1 | Treatment:Omalizumab Time:T2 | Treatment:Omalizumab Time:T0 | Treatment:Omalizumab Time:T1 | Treatment:Omalizumab Time:T2 | Treatment:Omalizumab Time:T0 | Treatment:Omalizumab Time:T1 | Treatment:Omalizumab Time:T2 | Treatment:Omalizumab Time:T0 | Treatment:Omalizumab Time:T1 | Treatment:Omalizumab Time:T2 | Treatment:Omalizumab Time:T0 | Treatment:Omalizumab Time:T1 | Treatment:Omalizumab Time:T2 | Treatment:Omalizumab Time:T0 | Treatment:Omalizumab Time:T1 | Treatment:Omalizumab Time:T2 | Treatment:Omalizumab Time:T0 | Treatment:Omalizumab Time:T1 | Treatment:Omalizumab Time:T2 | Treatment:Omalizumab Time:T0 | Treatment:Omalizumab Time:T1 | Treatment:Omalizumab Time:T2 | Treatment:Omalizumab Time:T0 | Treatment:Omalizumab Time:T1 | Treatment:Omalizumab Time:T2 | Treatment:Omalizumab Time:T0 | Treatment:Omalizumab Time:T1 | Treatment:Omalizumab Time:T2 | Treatment:Omalizumab Time:T0 | 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Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Time:T0 | Treatment:Mepolizumab Time:T1 | Treatment:Mepolizumab Time:T2 | Treatment:Mepolizumab Cortisol 1003316667 1108716667 1163016667 1062216667 6775166667 1390716667 6716166667 6338166667 6206166667 3003816667 1947816667 1575116667 1256116667 8811166667 1115116667 7043166667 1022716667 1329516667 6990166667 1082216667 7634166667 6817166667 1179016667 9030166667 6996166667 5793166667 9411166667 1558416667 1175916667 1180416667 5736616667 9194166667 6731166667 2459016667 4154616667 3792016667 8723166667 1114016667 6320166667 5724166667 7222166667 8640166667 1096716667 1906716667 1172516667 1105316667 6994166667 1190616667 8986166667 8094166667 8460166667 7059166667 2080116667 2549816667 1311216667 6741166667 1203016667 4371516667 4907216667 4783116667 1023166667 4880166667 5879166667 5813166667 6162166667 5989166667 1054916667 1275216667 1307816667 1127516667 1385716667 1505616667 1496016667 1576216667 2337516667 5738166667 5808166667 9885166667 1054216667 1482316667 1110816667 2519616667 1941816667 2162916667 1235916667 7159166667 1001216667 2652916667 3644166667 2322816667 2350216667 2283016667 1818816667 4893166667 1811316667 1362816667 1741166667 8613166667 8232166667 4543166667 6440166667 7094166667 1929716667 1976016667 1565616667 1355916667 1129416667 1213616667 9488166667 1146116667 9497166667 7853416667 5300616667 5695616667 6377166667 2916216667 5384166667 5902166667 9594166667 7840166667 9503166667 1554516667 1358916667 1242816667 1123516667 7712166667 1796166667 2620166667 3773166667 8451166667 2013016667 1942916667 1218516667 1797316667 9388166667 3733166667 1403516667 9051166667 4083416667 1236716667 3193216667 7347166667 9619166667 1146116667 1368316667 3618166667 7366166667 1294016667 1199916667 7585166667 1198616667 1967416667 2282216667 2169916667 1859916667 2256816667 7053166667 8252166667 2225216667 6184166667 8794166667 1023316667 Urea 1443665933 1417506133 1409172333 1333687633 1513099733 1475734633 1370871733 1568154433 1364367733 1932265233 1750439833 1974860533 1392217733 1783793533 1544813433 1394370333 1546275133 1613761433 1760097233 1784972033 1464320133 1759311433 1924198133 1714881433 1620524133 1647200733 2018699333 1612967933 1405293933 1607036433 1125756133 1370882833 1170833433 1755538433 1593945933 1512280733 1905773533 1607573633 1644439133 1342071233 1279226533 1442243133 1502347033 1252353933 1363757633 1531479733 1404143333 1408388833 1537108033 1391264433 1405309033 1809367333 1736197533 1528198633 2189338533 1662477033 1359849233 2133664633 1891534133 1890141233 1284321233 1499582133 1385373933 1209236233 1230561733 1523243833 1251632733 1438703633 1269407933 1451246333 1343647533 1259350733 1956886233 2050928233 2331943233 1891578433 1787553433 1775879533 1705351533 1802333833 1960427333 1862947633 2095120833 2327722033 1576641333 1806057633 1430246833 1632258133 1972211333 2127681533 1761883033 1997450433 2208480633 8000476333 1513602233 1473350833 1970556333 2434450333 2881391833 1437576333 1425278533 1409874833 1959835733 1711250333 1738568133 1990374033 1556398133 1741835233 1621514833 1707118133 1653935233 1864578233 1663700233 1666873133 1697569933 1743144133 1377180533 1931032033 1880888233 2104018733 1031231633 1098112233 1142712733 1319917533 1727978333 1692803333 2295726333 1646077333 1954859433 2231448633 2585760333 2554505733 2550633733 2346009333 2304571033 1335976033 1732824233 1414678733 1669517533 2169945533 1916089633 1981795033 1565296633 1626671433 1597389733 1428665533 1482451833 1696158433 1579385433 1727643133 1949016633 2193252133 2240349633 1624032333 2145225433 2016183133 1661735333 1944648433 1840227433 1316136133 1178787733 1463818233 Adenosine 155725 701225 224325 232625 37025 834625 140125 244725 117525 23423725 13037525 118225 278325 227825 488525 174025 462025 1799925 452325 1070125 1073825 495425 809825 825725 218925 7662625 2473125 594725 1293825 183825 1946425 1907225 904225 36278525 1550225 1314625 7128325 789125 1717325 5379625 70178925 14172425 1978125 610025 1493225 959425 316025 1165525 941925 645325 855725 31238925 336925 491725 116525 173325 130025 251925 190125 377725 4225 1077525 498325 118125 1537925 1217925 1624725 11775825 880125 -13775 1641525 340125 1317625 -36875 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1125764 966565 944918 1068569 1331901 1738355 1478318 1021806 1507068 1557881 888938 2032811 565007 959599 1013943 1202345 1386114 544421 1154771 872450 1090823 1352700 1412684 771648 1347553 830107 746769 1244398 1015659 1456196 974763 1829243 1809716 1099464 1073755 965139 1680537 968347 776301 1170097 1513720 1448798 1321339 1185826 1093981 920991 1150892 1546128 1237624 238972 1502372 1141718 1660262 1334207 1647740 1029892 892029 1378370 810924 923946 982152 1552297 1667489 1778442 1058120 1421410 1293104 961728 983633 1068584 1062950 1309897 1435513 1156568 1160045 1208399 1421304 696854 862297 1354520 1234369 1198355 820249 1034532 867406 922637 1060663 1502341 1564391 982166 1188577 1773640 1083867 1809975 1084133 1022319 943112 1604790 1007522 1290660 1038407 1136939 1028601 1511384 1570599 1203343 2144251 1420514 1374961 2001392 1531645 1762438 1002693 1188995 1546346 2151833 1604130 1756329 Creatinine 8559877167 8389234167 9775961167 9984502167 8951857167 1000235717 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231262 262234 267143 252048 276607 313111 310584 298491 246102 232538 251282 322677 290584 270846 161993 191503 187030 329833 310551 315565 266865 277989 261957 266575 274451 250245 300299 309283 299990 258846 257021 259937 284976 280100 286729 180452 175799 208352 296837 296387 291625 290475 294817 298621 273479 304849 270569 242682 248537 252740 248230 221236 255017 154299 174280 144446 244089 219507 229696 280507 285730 282632 285454 321980 292132 258705 251212 267774 141940 180224 160332 189416 220101 228092 198316 188626 208923 294451 327698 316825 L-Isoleucine d7 62966 64873 67494 67409 52323 60857 66031 69441 70701 93582 102166 105251 68215 66677 67146 68120 73353 74514 67582 68527 72914 79309 76512 75628 58093 67523 78272 91684 82558 73071 64889 71973 75792 82612 80828 83487 108721 67881 75442 61804 66065 65193 71123 75779 56824 56909 60622 51738 80205 85389 76130 74253 83534 88384 76100 70262 23588 57772 66790 65676 75755 63756 67753 60989 60826 60856 71179 64699 77127 65107 69236 71603 75021 82944 94144 67384 65378 60731 70407 90361 82397 70781 78296 77084 70955 76625 70699 69360 79254 66820 76139 92206 87085 9805 61331 72520 96954 101788 103283 62453 61953 63168 78000 77997 86572 89589 77106 85962 62741 71133 69921 72201 82503 81198 56538 59818 62164 94761 99287 105979 56989 66788 55568 69696 69992 63579 69471 61566 72868 69598 78409 84410 87063 73039 82421 93117 106828 108111 77505 90528 98138 66720 66999 69565 77700 71274 76064 74364 77808 81836 118112 114264 108618 93236 86369 79568 85724 104681 99306 68023 69202 71559 Valine d8 12995 12223 15146 12888 10368 12283 16509 15214 17515 20256 20161 24378 11582 10490 10399 14410 14463 14024 15676 15207 15428 13033 9731 11737 12662 14378 16237 17075 16054 13210 16000 14846 16531 16333 15239 14318 23443 14877 17363 14585 14483 12916 18662 19804 13010 10581 10668 9277 15662 15549 13740 13314 12500 13734 15732 13238 5550 13485 16171 15920 13641 11570 13037 11583 10854 11314 19533 14696 20753 13782 14252 14751 11305 13240 13599 9996 10063 8348 15030 23722 18082 9368 10894 10133 10923 12730 12587 16234 18122 15422 13212 16117 13127 2284 11488 13132 21656 20883 21173 15047 15885 14481 14447 13951 15985 12150 11102 13063 15069 14344 15117 13441 14881 15943 12690 13537 13238 20003 20745 19466 11911 13677 11738 13709 14010 11262 13609 8055 14756 10584 11905 12234 13203 11688 10741 25307 20817 30603 12010 14045 16886 12582 12495 13291 18840 16121 19239 11704 15511 12666 29100 22668 23384 19091 12731 12819 17124 21820 17227 16890 13814 15685 L-Carnitine d3 2688201 2832304 2883756 2677246 2659125 2829055 2713645 2795914 2662774 3971077 3937971 3853373 3303092 3179054 3003647 2962436 2971006 2958337 2794498 2649734 2689690 3369991 3305705 3259232 2687002 2781562 2786253 3366241 3067811 3275908 2841946 2778964 2798035 3911815 3807796 3920207 3383056 2753478 2717155 2661084 2783059 2742150 2657486 2667647 2559348 2851940 2861240 2665132 2931926 2871630 3000323 3319266 3129077 3144291 2925283 2816625 1501077 2685506 2549799 2506744 3255932 3022567 3013374 2962175 2921373 2893177 2692632 2522759 2690084 2960590 2807097 2726949 3384928 3452666 3364133 3188456 3079362 3085961 2678427 2986990 2892891 3495212 3320017 3419428 3019276 3151783 3025716 2728961 2643930 2527685 3200541 3128667 3227435 926785 3022867 2809710 3674609 3651620 3525147 2549338 2789054 2727341 2978527 3052580 3006634 3316583 3346854 3296208 2614599 2715658 2702495 2991179 3131550 2940963 2820547 2797245 2818431 3641613 3668891 3697599 2822733 3049684 2919831 2985049 2922901 3115599 2734698 2922032 2808556 3430683 3365938 3347054 3474795 3306689 3314180 3850480 3984195 3948475 3724748 3593103 3648141 2796641 2982019 2982313 2699782 2670398 2569466 3041574 3093418 3077465 3998353 3737575 3773102 3439469 3466310 3323992 3589041 3470461 3580153 2664590 2710337 2605324 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name PubChem ID Cortisol 5754 Urea 1176 Adenosine 60961 Hypoxanthine 135398638 Creatinine 588 Hippuric acid 464 Phenylalanine 6140 CAR 6:0 3246938 Leucine/Isoleucine 6106/6306 Proline 145742 Creatine 586 Betaine 247 CAR 3:0 188824 Carnitine 10917 Arginine 6322 Phenylalanine d5 13000995 L-Isoleucine d7 124202798 Valine d8 90969676 L-Carnitine d3 59324226 METABOLITES_END #END